methyl 2-[4-(2-amino-4-fluorophenoxy)phenyl]acetate

• ChemBase ID: 20015
• Molecular Formular: C15H14FNO3
• Molecular Mass: 275.2749632
• Monoisotopic Mass: 275.09577153
• SMILES: c1(c(cc(cc1)F)N)Oc1ccc(CC(=O)OC)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)Oc1ccc(cc1N)F
• InChI: InChI=1S/C15H14FNO3/c1-19-15(18)8-10-2-5-12(6-3-10)20-14-7-4-11(16)9-13(14)17/h2-7,9H,8,17H2,1H3
• InChIKey: OIUCAJWDDRFOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(2-amino-4-fluorophenoxy)phenyl]acetate
• IUPAC Traditional name: methyl 2-[4-(2-amino-4-fluorophenoxy)phenyl]acetate
• Synonyms: Methyl 2-[4-(2-amino-4-fluorophenoxy)phenyl]-acetate

Database IDs

• MDL Number: MFCD08688132
• PubChem SID: 160983322
• PubChem CID: 26189678

CALCULATED PROPERTIES

• Acid pKa: 19.132885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5708294
• LogD (pH = 7.4): 2.5709498
• Log P: 2.5709512
• Molar Refractivity: 73.2923 cm^3
• Polarizability: 27.764997 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false